ENAMINE-ZINC06051777

MMsINC code: MMs01651610

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C25H29N3O3/c29-22(26-21-14-8-3-9-15-21)18-28-23(30)25(27-24(28)31,16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,26,29)(H,27,31)

Potential Energy
Epot(MMFF94)=65.7439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.525 g/mol
• logS: -5.33694
• SlogP: 3.21124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990346
• Sterimol/B1: 2.4488
• Sterimol/B2: 3.63366
• Sterimol/B3: 4.34341
• Sterimol/B4: 8.90766
• Sterimol/L: 16.6721

Surface and Volume Properties

• Accessible surface: 645.881
• Positive charged surface: 427.314
• Negative charged surface: 218.567
• Volume: 414
• Hydrophobic surface: 567.346
• Hydrophilic surface: 78.535

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1